1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 593343
• 分子式: C17H27N3O4
• 平均质量: 337.41398
• 单一同位素质量: 337.20015636
• SMILES: [nH]1c(=O)n(ccc1=O)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1CN(CC[C@@]1(C)O)C(=O)CCn1ccc(=O)[nH]c1=O)C
• InChI: InChI=1S/C17H27N3O4/c1-12(2)10-13-11-20(9-6-17(13,3)24)15(22)5-8-19-7-4-14(21)18-16(19)23/h4,7,12-13,24H,5-6,8-11H2,1-3H3,(H,18,21,23)/t13-,17+/m0/s1
• InChIKey: IOXOQQYNNRFEBU-SUMWQHHRSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 1-{3-[(3S,4R)-4-hydroxy-4-methyl-3-(2-methylpropyl)piperidin-1-yl]-3-oxopropyl}-3H-pyrimidine-2,4-dione
• 别名: 1-{3-[(3S*,4R*)-4-hydroxy-3-isobutyl-4-methylpiperidin-1-yl]-3-oxopropyl}pyrimidine-2,4(1H,3H)-dione

理论计算性质

JChem

• Acid pKa: 9.762026
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.022116803
• LogD (pH = 7.4): -0.023954462
• Log P: -0.022093125
• 摩尔折射率: 89.7951 cm^3
• 极化性: 34.64632 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.55
• LOG S: -2.13
• 极化表面积: 95.4 Å^2
• 可自由旋转的化学键: 5